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	hartrees
Energy at 0K	-1197.573464
Energy at 298.15K	-1197.576877
HF Energy	-1197.573464
Nuclear repulsion energy	376.114617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3153	3020	0.00
2	A_g	1388	1330	0.00
3	A_g	1287	1233	0.00
4	A_g	1136	1088	0.00
5	A_g	1079	1033	0.00
6	A_g	823	788	0.00
7	A_g	516	494	0.00
8	A_g	371	356	0.00
9	A_g	264	253	0.00
10	A_u	3164	3031	7.14
11	A_u	1298	1243	11.60
12	A_u	1209	1158	30.72
13	A_u	1125	1077	253.33
14	A_u	781	748	223.85
15	A_u	397	380	2.93
16	A_u	361	346	25.89
17	A_u	162	155	0.64
18	A_u	69	67	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.760
C2	0.000	0.000	0.760
H3	1.015	0.000	-1.165
H4	-1.015	0.000	1.165
F5	-0.667	-1.100	-1.200
F6	0.667	1.100	1.200
Cl7	-0.831	1.453	-1.351
Cl8	0.831	-1.453	1.351

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5209	1.0932	2.1772	1.3598	2.3452	1.7753	2.6944
C2	1.5209		2.1772	1.0932	2.3452	1.3598	2.6944	1.7753
H3	1.0932	2.1772		3.0915	2.0107	2.6322	2.3573	2.9115
H4	2.1772	1.0932	3.0915		2.6322	2.0107	2.9115	2.3573
F5	1.3598	2.3452	2.0107	2.6322		3.5192	2.5632	2.9794
F6	2.3452	1.3598	2.6322	2.0107	3.5192		2.9794	2.5632
Cl7	1.7753	2.6944	2.3573	2.9115	2.5632	2.9794		4.3023
Cl8	2.6944	1.7753	2.9115	2.3573	2.9794	2.5632	4.3023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.744	C1	C2	F6	108.875
C1	C2	Cl8	109.415	C2	C1	H3	111.744
C2	C1	F5	108.875	C2	C1	Cl7	109.415
H3	C1	F5	109.628	H3	C1	Cl7	108.165
H4	C2	F6	109.628	H4	C2	Cl8	108.165
F5	C1	Cl7	108.972	F6	C2	Cl8	108.972

All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.581
2	C	0.581
3	H	-0.124
4	H	-0.124
5	F	-0.409
6	F	-0.409
7	Cl	-0.048
8	Cl	-0.048

	x	y	z
x	7.402	-1.129	0.961
y	-1.129	9.355	-1.436
z	0.961	-1.436	8.131

<r²>	254.837
(<r²>)^1/2	15.964